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Information card for entry 2019872
Preview
| Coordinates | 2019872.cif |
|---|---|
| Structure factors | 2019872.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 5-Cyclohexyl-5-ethylbarbituric acid form I |
|---|---|
| Chemical name | 5-Cyclohexyl-5-ethylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione |
| Formula | C12 H18 N2 O3 |
| Calculated formula | C12 H18 N2 O3 |
| SMILES | O=C1NC(=O)C(C(=O)N1)(CC)C1CCCCC1 |
| Title of publication | Two polymorphs of 5-cyclohexyl-5-ethylbarbituric acid and their packing relationships with other barbiturates |
| Authors of publication | Gelbrich, Thomas; Meischberger, Isabella; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 3 |
| a | 17.9322 ± 0.0004 Å |
| b | 10.4961 ± 0.0003 Å |
| c | 13.2006 ± 0.0004 Å |
| α | 90° |
| β | 95.896 ± 0.002° |
| γ | 90° |
| Cell volume | 2471.45 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0874 |
| Residual factor for significantly intense reflections | 0.0611 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019872.cif 2019872.hkl |
| 181868 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/98. |
2019872.cif 2019872.hkl |
| 180866 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/98. |
2019872.cif 2019872.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019872.cif 2019872.hkl |
| 132032 | 2015-02-19 | cif/ hkl/ Adding structures of 2019872, 2019873 via cif-deposit CGI script. |
2019872.cif 2019872.hkl |
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Users of the data should acknowledge the original authors of the
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